8YRH
Complex of SARS-CoV-2 main protease and Rosmarinic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-25 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.870, 102.576, 102.782 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.971 - 1.841 |
| R-factor | 0.2056 |
| Rwork | 0.204 |
| R-free | 0.24600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.063 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.610 | 1.730 |
| High resolution limit [Å] | 1.540 | 1.540 |
| Rmerge | 0.123 | 1.417 |
| Number of reflections | 119874 | 3334 |
| <I/σ(I)> | 11.2 | |
| Completeness [%] | 94.8 | |
| Redundancy | 8.6 | |
| CC(1/2) | 0.998 | 0.401 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.15 M HEPES sodium (pH 7.5), 10% v/v 2-Propanol, and 20% w/v Polyethylene glycol 4,000. |
